2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 770689
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CC(=O)Nc2cn(nc2)C)CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H21FN6O/c1-24-10-13(9-20-24)21-17(26)11-25-7-3-2-4-16(25)18-22-14-6-5-12(19)8-15(14)23-18/h5-6,8-10,16H,2-4,7,11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: SJRUVRIGCGHDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.154229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4743382
• LogD (pH = 7.4): 1.8126516
• Log P: 1.8192369
• 摩尔折射率: 108.2072 cm^3
• 极化性: 37.354977 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4